ACCESSION: MSBNK-RIKEN_ReSpect-PS066502
RECORD_TITLE: S-(beta-Amino-beta-carboxyethyl)homocysteine, L(+)-Cystathionine, (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 037-19521.
COMMENT: PRIMe compound in-house ID S0053
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: S-(beta-Amino-beta-carboxyethyl)homocysteine
CH$NAME: L(+)-Cystathionine
CH$NAME: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Homocysteine
CH$FORMULA: C₇H₁₄N₂O₄S
CH$EXACT_MASS: 222.264
CH$SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CAS 56-88-2
CH$LINK: KEGG C02291
CH$LINK: PUBCHEM CID:439258
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 223.24

PK$SPLASH: splash10-001i-1950000000-3d47e605f36148050190
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0 20963.0 114
  88.0 25260.0 137
  133.0 33961.0 184
  134.0 184306.0 999
  206.0 7804.0 42
  207.0 30354.0 165
  222.0 17018.0 92
  223.0 69210.0 375
//